Information card for entry 4003415

Structure parameters

• Chemical name: 2-(3-bromocarbazole-9-yl)-1,3,5-trikis(carbazol-9-yl)-4,6-dicyanobenzene, acetonitrile solvate
• Formula: C60 H37 Br N8
• Calculated formula: C60 H37 Br N8
• SMILES: Brc1ccc2n(c3c(n4c5ccccc5c5ccccc45)c(c(n4c5ccccc5c5ccccc45)c(c3n3c4ccccc4c4ccccc34)C#N)C#N)c3c(c2c1)cccc3.N#CC.N#CC
• Title of publication: Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.
• Authors of publication: Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.
• Journal of publication: The journal of physical chemistry. C, Nanomaterials and interfaces
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 17
• Pages of publication: 11109 - 11117
• a: 10.9331 ± 0.0003 Å
• b: 19.6323 ± 0.0006 Å
• c: 22.4761 ± 0.0006 Å
• α: 90°
• β: 102.34 ± 0.0015°
• γ: 90°
• Cell volume: 4712.9 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No